tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase编号: 811746
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)OCc1ccccc1)CO
• Canonical SMILES: OCC1(CCC(C1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19-18(13-20)10-9-15(11-18)22-12-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3,(H,19,21)
• InChIKey: BKCIIKJFZRHPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC传统名: tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• 别名: TERT-BUTYL 3-(BENZYLOXY)-1-(HYDROXYMETHYL)CYCLOPENTYLCARBAMATE

理论计算性质

• Acid pKa: 14.05879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.363094
• LogD (pH = 7.4): 2.363094
• Log P: 2.363094
• 摩尔折射率: 88.3766 cm^3
• 极化性: 34.912308 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%